(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile

C14H10F5N5S — CID 24885021

IUPAC(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
SMILESN#C/C(=C1\NC(C(F)(F)C(F)(F)F)=CS1)c1ccnc(NC2CC2)n1
InChIInChI=1S/C14H10F5N5S/c15-13(16,14(17,18)19)10-6-25-11(24-10)8(5-20)9-3-4-21-12(23-9)22-7-1-2-7/h3-4,6-7,24H,1-2H2,(H,21,22,23)/b11-8-
InChIKeyUNGRTTDDNSTKMC-FLIBITNWSA-N
MW375.33 g/mol
LogP3.62
Rot. Bonds4

About (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile

(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile (PubChem CID 24885021) has the molecular formula C14H10F5N5S and a molecular weight of 375.33 g/mol. Its IUPAC name is (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
PubChem CID24885021
Molecular FormulaC14H10F5N5S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC Name(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
SMILESN#C/C(=C1\NC(C(F)(F)C(F)(F)F)=CS1)c1ccnc(NC2CC2)n1
InChIInChI=1S/C14H10F5N5S/c15-13(16,14(17,18)19)10-6-25-11(24-10)8(5-20)9-3-4-21-12(23-9)22-7-1-2-7/h3-4,6-7,24H,1-2H2,(H,21,22,23)/b11-8-
InChIKeyUNGRTTDDNSTKMC-FLIBITNWSA-N
XLogP3.62
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile
CID 69310019
(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
CID 58882163
(2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
CID 67068604
(2Z)-2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
CID 69311145
N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide
CID 52947701
(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile
CID 24885203
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile
CID 69456155
(2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 58882119
4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
CID 87981733
(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 69311429
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
N-cyclopropyl-4-iodopyrimidin-2-amine
CID 130116480

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile (CID 24885021) is (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile is N#C/C(=C1\NC(C(F)(F)C(F)(F)F)=CS1)c1ccnc(NC2CC2)n1.
What is the InChIKey of (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile?
The InChIKey is UNGRTTDDNSTKMC-FLIBITNWSA-N. The full InChI is InChI=1S/C14H10F5N5S/c15-13(16,14(17,18)19)10-6-25-11(24-10)8(5-20)9-3-4-21-12(23-9)22-7-1-2-7/h3-4,6-7,24H,1-2H2,(H,21,22,23)/b11-8-.
What are the key properties of (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile?
(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile has a molecular weight of 375.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile is sourced from PubChem (CID 24885021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).